5-(2-Amino-4-methyl-3-sulfooxypentoxy)-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-16-carboxylic acid
| Internal ID | ec148398-1df2-4466-95fa-9ef611832082 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 5-(2-amino-4-methyl-3-sulfooxypentoxy)-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-16-carboxylic acid |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CCC2=C3C(CCC12C(=O)O)C4(CCC(CC45C(C3O)O5)OCC(C(C(C)C)OS(=O)(=O)O)N)C |
| SMILES (Isomeric) | CC(C)C(C)C=CC(C)C1CCC2=C3C(CCC12C(=O)O)C4(CCC(CC45C(C3O)O5)OCC(C(C(C)C)OS(=O)(=O)O)N)C |
| InChI | InChI=1S/C34H55NO9S/c1-18(2)20(5)8-9-21(6)23-10-11-25-27-24(13-15-33(23,25)31(37)38)32(7)14-12-22(16-34(32)30(43-34)28(27)36)42-17-26(35)29(19(3)4)44-45(39,40)41/h8-9,18-24,26,28-30,36H,10-17,35H2,1-7H3,(H,37,38)(H,39,40,41) |
| InChI Key | DSRSKNICXMPBIV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H55NO9S |
| Molecular Weight | 653.90 g/mol |
| Exact Mass | 653.35975351 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of 5-(2-Amino-4-methyl-3-sulfooxypentoxy)-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-16-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7adad7d0-86de-11ee-9049-6bc96cefc6d4.jpg "2D Structure of 5-(2-Amino-4-methyl-3-sulfooxypentoxy)-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-16-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.00% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.98% | 91.11% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 96.84% | 95.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.11% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.55% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.80% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.40% | 91.07% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.25% | 85.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.51% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.04% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.68% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.19% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.59% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.40% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.30% | 86.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.23% | 93.18% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.94% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.79% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.51% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.35% | 97.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.57% | 95.71% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.06% | 94.08% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 80.39% | 93.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163024365 |
| LOTUS | LTS0045335 |
| wikiData | Q104987979 |